20268659
  -OEChem-09042107193D

 37 38  0     1  0  0  0  0  0999 V2000
    0.7211   -0.8547   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.0241    0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0546   -0.5205    0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1900    1.5688   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.7585    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.9579   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.1878    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.1161    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -0.5302   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.7836   -0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7451   -1.8254    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    3.1014    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.9466   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -1.2401   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.2987   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    1.2366    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.3244   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.6586   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.1808    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.1896   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    1.4329    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -2.2702    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -1.0034    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.7645   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.3726    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    3.7724    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.9669    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    3.6100    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    2.7390   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    1.0568   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.2835   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -0.8323    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -2.3144   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -1.1144   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.3196   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -2.0024   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.1838   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20268659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
15
8
16
11
13
14
1
9
10
3
7
12
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.42
11 -0.29
14 0.14
22 0.15
23 0.15
25 0.15
3 0.56
6 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 5 12 13 hydrophobe
5 1 3 8 10 11 rings
6 2 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0135467300000004

> <PUBCHEM_MMFF94_ENERGY>
30.9083

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18124025986376118672
10465860 71 18340778022112948967
11578080 2 17097741640015963052
13380535 220 18262805055733837893
13898156 1 17176589654600463530
14128692 85 18339647750045144471
14181834 199 18122594349264359223
14817 1 14545958705875570738
15375462 189 18043541520727719723
15906896 17 16893695736622279442
161256 15 18408318921495027821
16945 1 18055366974263525881
17990270 104 18341604915276455771
19765921 60 17532955808626640706
19868273 325 18194398883787170911
20645477 70 18339632469338073775
20711985 344 17694499243534111346
20905425 154 18411138043270141484
21041028 32 18196118614836924513
21501502 16 18410576189013187853
21524375 3 17834383897434538385
22112679 90 17914926182180550953
22213442 358 18342175535793736454
22344851 341 18334575741571670448
228727 97 17971493805188626574
23402539 116 17691951683666664902
23419403 2 17683197552786110236
23552423 10 18260547840166566389
23557571 272 18053089628406649650
23559900 14 17764576630833708770
2748010 2 18267564850070574889
3071541 250 18341060665499858535
353137 74 17829056416048250556
4369600 1 18261958427374901578
4663303 62 18272081738253055600
7364860 26 18270959154150480345
81228 2 17763739893060723000
81539 233 18045487875436468221
84936 31 17346308336897196134

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.2
2.95
1.18
3.24
1.8
-0.1
-1.98
1.07
-1.7
-0.4
-0.69
0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.4

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$